 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0106       0.543      2778.95       0.589
     ANGL bond angles (degs)        6406       2.000        1.31       0.818      8580.56       1.339
     TORS split-harmonic tors       1049       0.000       23.21       1.483         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.21                  3178.14       3.030
     TRIG.onal planes (angs)         110       2.000      0.0106       0.529        61.67       0.561
     PLAN general plane (angs)       666       5.000      0.0172       0.860      2460.98       3.695
     BCORrelations (angs*2)         4718      20.000       1.567       0.267      6746.10       1.430
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5148       4.000                             33920.22
     CHIRAL (gelly semiharmon)       584       5.000                                32.59
     SIM similarity restraint for NCS and/or TARGET                               6490.92
     OCCSUM restraint on sum of occupanies                                           0.00       as none defined
     DISTAN utility restraints interatomic distance                                  0.00       as none defined
     UTILANGLE utility angle restraints                                              0.00       as none defined
     UTILTOR utility restraints on torsion angles                                    0.00       as none defined
     Peptide omega torsion angles                           3.24 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         8 bond angles.  Worst is     6.2 sigs    94.36 degs A|186:N=CA=C (HIS)
 WARNING:         1 planes.       Worst is     5.3 sigs     0.11 Angs A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 WARNING:         2 idealD contacts. Worst     5.3 sigs     2.77 Angs A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675

 Weighted rms      0.0106         1.310  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.695       1.506      -0.189       0.039      -4.854    A|187:CB=CG (PRO)
       1.687       1.495      -0.192       0.050      -3.847    B|90:CB=CG (PRO)
       1.415       1.336      -0.079       0.023      -3.431    A|185:C(THR)=A|186:N(HIS)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.359     111.000      16.641       2.700       6.163    A|186:N=CA=C (HIS)
      94.758     111.000      16.242       2.700       6.016    B|218:N=CA=C (GLU)
     140.451     127.000     -13.451       2.400      -5.605    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      96.527     111.000      14.473       2.700       5.360    A|86:N=CA=C (ASP)
     125.837     112.100     -13.737       2.600      -5.283    A|87:N=CA=C (PRO)
      97.006     111.000      13.994       2.700       5.183    B|222:N=CA=C (PHE)
     134.439     121.700     -12.739       2.500      -5.095    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     134.335     121.700     -12.635       2.500      -5.054    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     130.012     117.100     -12.912       2.800      -4.611    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     133.204     121.700     -11.504       2.500      -4.602    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     133.059     121.700     -11.359       2.500      -4.544    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     123.088     111.000     -12.088       2.700      -4.477    B|122:N=CA=C (LYS)
     110.843     120.600       9.757       2.200       4.435    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     112.772     121.100       8.328       1.900       4.383    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     118.398     110.600      -7.798       1.800      -4.332    A|9:N=CA=CB (ARG)
      99.604     111.000      11.396       2.700       4.221    B|155:N=CA=C (TRP)
     122.670     110.500     -12.170       3.000      -4.057    B|104:CD1=CG=CD2 (LEU)
     101.659     112.100      10.441       2.600       4.016    A|216:N=CA=C (PRO)
     121.697     111.000     -10.697       2.700      -3.962    B|86:N=CA=C (ASP)
     102.173     112.100       9.927       2.600       3.818    A|90:N=CA=C (PRO)
     131.162     121.700      -9.462       2.500      -3.785    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     131.075     121.700      -9.375       2.500      -3.750    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.509     117.100     -10.409       2.800      -3.717    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     124.816     119.300      -5.516       1.500      -3.677    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     130.748     121.700      -9.048       2.500      -3.619    B|93:C(LEU)=B|94:N(GLU)=B|94:CA(GLU)
      98.632     102.600       3.968       1.100       3.607    A|187:N=CA=CB (PRO)
     117.541     110.400      -7.141       2.000      -3.570    B|89:CB=CA=C (GLU)
     120.619     111.000      -9.619       2.700      -3.563    A|147:N=CA=C (LYS)
     130.598     121.700      -8.898       2.500      -3.559    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     123.420     115.300      -8.120       2.300      -3.531    B|215:CA=CB=CG (LEU)
     120.366     111.000      -9.366       2.700      -3.469    B|147:N=CA=C (LYS)
     117.263     110.400      -6.863       2.000      -3.432    B|217:CB=CA=C (GLU)
     130.262     121.700      -8.562       2.500      -3.425    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.199     121.700      -8.499       2.500      -3.400    B|204:C(ILE)=B|205:N(GLN)=B|205:CA(GLN)
     103.668     110.400       6.732       2.000       3.366    B|20:N=CA=CB (LEU)
     130.100     121.700      -8.400       2.500      -3.360    A|155:C(TRP)=A|156:N(ASP)=A|156:CA(ASP)
     119.926     111.000      -8.926       2.700      -3.306    B|186:N=CA=C (HIS)
     116.546     110.600      -5.946       1.800      -3.304    B|9:N=CA=CB (ARG)
     129.898     121.700      -8.198       2.500      -3.279    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     129.638     121.700      -7.938       2.500      -3.175    A|204:C(ILE)=A|205:N(GLN)=A|205:CA(GLN)
     125.976     117.100      -8.876       2.800      -3.170    B|9:CA(ARG)=B|9:C(ARG)=B|10:N(PRO)
     119.517     111.000      -8.517       2.700      -3.154    B|239:N=CA=C (ASN)
     116.175     110.200      -5.975       1.900      -3.145    B|215:CB=CA=C (LEU)
     119.394     111.000      -8.394       2.700      -3.109    A|239:N=CA=C (ASN)
     129.471     121.700      -7.771       2.500      -3.108    B|214:C(SER)=B|215:N(LEU)=B|215:CA(LEU)
     120.228     113.400      -6.828       2.200      -3.104    A|9:CA=CB=CG (ARG)
     125.777     117.100      -8.677       2.800      -3.099    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     119.115     111.000      -8.115       2.700      -3.006    A|58:N=CA=C (LEU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.879      90.000      87.121      20.000       4.356    B|81:CA=CB=CG=CD1 (PHE)
       8.576      90.000      81.424      20.000       4.071    A|81:CA=CB=CG=CD1 (PHE)
       9.790      90.000      80.210      20.000       4.011    B|53:CA=CB=CG=CD1 (TRP)
    -120.038    -180.000     -59.962      15.000      -3.997    B|184:CB=CG=CD=NE (ARG)
      10.477      90.000      79.523      20.000       3.976    A|53:CA=CB=CG=CD1 (TRP)
     119.074      60.000     -59.074      15.000      -3.938    A|204:CA=CB=CG1=CD1 (ILE)
      13.362      90.000      76.638      20.000       3.832    A|139:CA=CB=CG=CD1 (TYR)
     117.475      60.000     -57.475      15.000      -3.832    B|289:CA=CB=CG=CD2 (LEU)
     122.863     180.000      57.137      15.000       3.809    B|217:N=CA=CB=CG (GLU)
      13.999      90.000      76.001      20.000       3.800    B|139:CA=CB=CG=CD1 (TYR)
    -123.329    -180.000     -56.671      15.000      -3.778    B|287:N=CA=CB=SG (CYS)
     116.647      60.000     -56.647      15.000      -3.776    A|289:CA=CB=CG=CD2 (LEU)
    -124.759    -180.000     -55.241      15.000      -3.683    A|287:N=CA=CB=SG (CYS)
     125.025     180.000      54.975      15.000       3.665    B|220:CA=CB=CG=SD (MET)
    -114.888     -60.000      54.888      15.000       3.659    A|220:N=CA=CB=CG (MET)
       5.904      60.000      54.096      15.000       3.606    B|215:N=CA=CB=CG (LEU)
    -125.941    -180.000     -54.059      15.000      -3.604    B|22:CG=CD=CE=NZ (LYS)
    -126.307    -180.000     -53.693      15.000      -3.580    A|106:CA=CB=CG=CD (LYS)
    -126.387    -180.000     -53.613      15.000      -3.574    A|289:N=CA=CB=CG (LEU)
     113.495      60.000     -53.495      15.000      -3.566    A|234:CG=CD=CE=NZ (LYS)
    -126.836    -180.000     -53.164      15.000      -3.544    B|289:N=CA=CB=CG (LEU)
    -112.967     -60.000      52.967      15.000       3.531    A|93:CA=CB=CG=CD2 (LEU)
     127.165     180.000      52.835      15.000       3.522    B|217:CA=CB=CG=CD (GLU)
     112.693      60.000     -52.693      15.000      -3.513    B|154:N=CA=CB=CG2 (THR)
    -127.649    -180.000     -52.351      15.000      -3.490    A|60:N=CA=CB=CG (MET)
    -127.686    -180.000     -52.314      15.000      -3.488    B|242:N=CA=CB=CG2 (THR)
     127.695     180.000      52.305      15.000       3.487    A|111:CA=CB=CG=CD2 (LEU)
     127.699     180.000      52.301      15.000       3.487    B|104:CA=CB=CG=CD2 (LEU)
     128.323     180.000      51.677      15.000       3.445    B|111:CA=CB=CG=CD2 (LEU)
    -128.386    -180.000     -51.614      15.000      -3.441    B|60:N=CA=CB=CG (MET)
     128.464     180.000      51.536      15.000       3.436    B|57:N=CA=CB=CG2 (ILE)
    -158.023     -90.000      68.023      20.000       3.401    A|186:CA=CB=CG=ND1 (HIS)
    -110.534     -60.000      50.534      15.000       3.369    A|206:CB=CG=CD=CE (LYS)
     129.530     180.000      50.470      15.000       3.365    A|122:CA=CB=CG=CD (LYS)
    -110.071     -60.000      50.071      15.000       3.338    B|206:CB=CG=CD=CE (LYS)
    -109.904     -60.000      49.904      15.000       3.327    A|181:N=CA=CB=CG (GLU)
    -109.278     -60.000      49.278      15.000       3.285    B|181:N=CA=CB=CG (GLU)
     130.893     180.000      49.107      15.000       3.274    A|16:CG=CD=CE=NZ (LYS)
    -108.932     -60.000      48.932      15.000       3.262    A|230:N=CA=CB=CG (LYS)
    -131.317    -180.000     -48.683      15.000      -3.246    A|275:CA=CB=CG=CD (ARG)
    -108.654     -60.000      48.654      15.000       3.244    A|184:CB=CG=CD=NE (ARG)
    -131.359    -180.000     -48.641      15.000      -3.243    B|275:CA=CB=CG=CD (ARG)
    -131.478    -180.000     -48.522      15.000      -3.235    A|186:N=CA=CB=CG (HIS)
    -133.080    -180.000     -46.920      15.000      -3.128    A|12:N=CA=CB=CG (LEU)
    -133.230    -180.000     -46.770      15.000      -3.118    A|182:CA=CB=CG=CD2 (LEU)
     106.725      60.000     -46.725      15.000      -3.115    A|89:CA=CB=CG=CD (GLU)
    -133.524    -180.000     -46.476      15.000      -3.098    B|182:CA=CB=CG=CD2 (LEU)
    -133.752    -180.000     -46.248      15.000      -3.083    B|208:N=CA=CB=CG (LEU)
     133.822     180.000      46.178      15.000       3.079    A|94:CA=CB=CG=CD (GLU)
    -105.855     -60.000      45.855      15.000       3.057    B|31:N=CA=CB=CG (LEU)
      14.180      60.000      45.820      15.000       3.055    B|12:CA=CB=CG=CD2 (LEU)
    -105.794     -60.000      45.794      15.000       3.053    A|209:N=CA=CB=CG (GLU)
    -134.285    -180.000     -45.715      15.000      -3.048    A|37:CB=CG=CD=NE (ARG)
    -105.714     -60.000      45.714      15.000       3.048    B|41:CA=CB=CG=CD2 (LEU)
    -105.586     -60.000      45.586      15.000       3.039    B|181:CA=CB=CG=CD (GLU)
    -134.496    -180.000     -45.504      15.000      -3.034    B|260:N=CA=CB=CG (MET)
    -105.503     -60.000      45.503      15.000       3.034    A|223:N=CA=CB=CG (MET)
    -105.478     -60.000      45.478      15.000       3.032    B|12:N=CA=CB=CG (LEU)
    -134.772    -180.000     -45.228      15.000      -3.015    B|37:CB=CG=CD=NE (ARG)
    -134.872    -180.000     -45.128      15.000      -3.009    A|184:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.106       0.020       5.292    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.068       0.020       3.379    A|185:C=A|185:CA=A|185:O=A|186:N=A|186:CA
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.775       3.840       1.065       0.200       5.325    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.857       3.860       1.003       0.200       5.015    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.894       3.880       0.986       0.200       4.930    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.306       3.270       0.964       0.200       4.818    A|185:C(THR)=A|186:O(HIS)
       2.989       3.870       0.881       0.200       4.403    B|215:CB(LEU)=B|216:CA(PRO)
       2.641       3.520       0.879       0.200       4.396    B|184:CG=NH1 (ARG)
       2.561       3.440       0.879       0.200       4.395    B|222:O(PHE)=B|223:CB(MET)
       2.182       3.040       0.858       0.200       4.291    A|216:O(PRO)=A|217:O(GLU)
       2.354       3.190       0.836       0.200       4.180    A|186:O(HIS)=A|187:CD(PRO)
       2.665       3.470       0.805       0.200       4.025    B|218:O(GLU)=B|219:CB(THR)
       3.056       3.860       0.804       0.200       4.020    A|215:CD2(LEU)=A|220:CG(MET)
       2.480       3.270       0.790       0.200       3.948    A|90:O(PRO)=A|91:C(SER)
       2.683       3.460       0.777       0.200       3.886    B|185:O=CG2 (THR)
       2.829       3.590       0.761       0.200       3.807    A|111:CA=CD1 (LEU)
       2.279       3.040       0.761       0.200       3.805    B|219:O(THR)=B|222:O(PHE)
       2.681       3.440       0.759       0.200       3.794    A|93:O(LEU)=A|94:CB(GLU)
       2.833       3.590       0.757       0.200       3.784    B|111:CA=CD1 (LEU)
       2.930       3.670       0.740       0.200       3.701    B|215:CB(LEU)=B|216:C(PRO)
       2.534       3.270       0.736       0.200       3.682    A|216:C(PRO)=A|217:O(GLU)
       2.314       3.040       0.726       0.200       3.628    B|185:O(THR)=B|186:O(HIS)
       2.816       3.540       0.724       0.200       3.619    B|122:CB=CE (LYS)
       2.851       3.570       0.719       0.200       3.597    B|18:CA(VAL)=B|19:CD(PRO)
       3.106       3.820       0.714       0.200       3.569    A|215:CD2(LEU)=A|220:SD(MET)
       2.888       3.590       0.702       0.200       3.509    A|247:CA=CD2 (LEU)
       3.191       3.880       0.689       0.200       3.443    A|58:CD2(LEU)=A|104:CD2(LEU)
       3.154       3.840       0.686       0.200       3.430    B|89:CG(GLU)=B|90:CD(PRO)
       2.910       3.590       0.680       0.200       3.402    B|31:CA=CD2 (LEU)
       3.195       3.860       0.665       0.200       3.324    B|12:CD1(LEU)=B|19:CB(PRO)
       2.728       3.390       0.662       0.200       3.311    B|57:C=CG2 (ILE)
       2.934       3.590       0.656       0.200       3.278    A|289:CA=CD1 (LEU)
       3.207       3.860       0.653       0.200       3.267    A|201:CG(LYS)=A|220:CE(MET)
       2.618       3.270       0.652       0.200       3.258    A|217:O(GLU)=A|218:C(GLU)
       2.944       3.590       0.646       0.200       3.228    B|289:CA=CD1 (LEU)
       2.278       2.920       0.642       0.200       3.212    A|186:N=O (HIS)
       3.230       3.870       0.640       0.200       3.202    B|186:CB(HIS)=B|187:CA(PRO)
       2.754       3.390       0.636       0.200       3.182    B|204:C=CG2 (ILE)
       2.637       3.270       0.633       0.200       3.167    B|9:O(ARG)=B|10:C(PRO)
       2.637       3.270       0.633       0.200       3.164    A|91:O(SER)=A|92:C(GLY)
       2.763       3.390       0.627       0.200       3.133    A|204:C=CG2 (ILE)
       3.257       3.880       0.623       0.200       3.113    A|208:CD1(LEU)=A|215:CD2(LEU)
       2.931       3.550       0.619       0.200       3.096    B|86:N(ASP)=B|87:CA(PRO)
       2.433       3.040       0.607       0.200       3.033    A|86:O(ASP)=A|89:O(GLU)
       2.987       3.590       0.603       0.200       3.013    B|12:CA=CD2 (LEU)
       2.668       3.270       0.602       0.200       3.010    A|86:O(ASP)=A|87:C(PRO)
       2.970       3.570       0.600       0.200       3.002    A|109:CA(LEU)=A|110:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            7 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             5.45                B|178:O (GLU)        
             5.22                B|207:CG1 (ILE)      
             4.97                A|7:O (THR)          
             4.77                B|207:CD1 (ILE)      
             4.76                A|183:CB (SER)       
             4.41                A|156:N (ASP)        
             4.37                B|156:N (ASP)        
             4.34                A|183:OG (SER)       
             4.31                B|178:CB (GLU)       
             4.26                B|207:O (ILE)        
             3.84                A|183:CA (SER)       
             3.74                B|178:C (GLU)        
             3.50                A|7:C (THR)          
             3.17                B|207:CB (ILE)       
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            97.61                B|35:CG (GLN)        
            97.61                A|35:CG (GLN)        
            94.76                A|154:CG2 (THR)      
            94.76                B|154:CG2 (THR)      
            90.04                B|35:OE1 (GLN)       
            90.04                A|35:OE1 (GLN)       
            88.67                A|177:NE2 (GLN)      
            88.67                B|177:NE2 (GLN)      
            88.06                A|104:CD1 (LEU)      
            88.06                B|104:CD1 (LEU)      
            88.02                A|234:CG (LYS)       
            88.02                B|234:CG (LYS)       
            87.09                B|177:OE1 (GLN)      
            87.09                A|177:OE1 (GLN)      
            86.42                B|104:CD2 (LEU)      
            86.42                A|104:CD2 (LEU)      
            85.83                B|260:CG (MET)       
            85.83                A|260:CG (MET)       
            85.67                B|154:OG1 (THR)      
            85.67                A|154:OG1 (THR)      
            85.35                A|22:CG (LYS)        
            85.35                B|22:CG (LYS)        
            85.09                B|234:CD (LYS)       
            85.09                A|234:CD (LYS)       
            83.60                B|26:OE2 (GLU)       
            83.60                A|26:OE2 (GLU)       
            78.73                B|260:CE (MET)       
            78.73                A|260:CE (MET)       
            77.64                B|26:OE1 (GLU)       
            77.64                A|26:OE1 (GLU)       
            71.20                B|35:NE2 (GLN)       
            71.20                A|35:NE2 (GLN)       
            70.49                B|178:OE2 (GLU)      
            67.12                B|22:CE (LYS)        
            67.12                A|22:CE (LYS)        
            66.83                A|181:OE1 (GLU)      
            66.83                B|181:OE1 (GLU)      
            66.74                B|178:CD (GLU)       
            61.96                B|178:OE1 (GLU)      
            60.54                A|234:CE (LYS)       
            60.54                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.869
        16.2     A|186:O(HIS)        
        15.9     A|186:C(HIS)        
        13.1     A|217:O(GLU)        
        12.9     A|187:CD(PRO)       
        12.6     A|187:N(PRO)        
        10.4     A|186:CA(HIS)       
        10.3     A|89:CG(GLU)        
        10.2     B|215:CB(LEU)       
         9.8     A|187:CA(PRO)       
         9.6     B|222:O(PHE)        
         9.4     A|185:C(THR)        
         9.4     A|215:CD2(LEU)      
         9.3     A|90:CG(PRO)        
         8.7     A|247:CD2(LEU)      
         8.5     A|86:N(ASP)         
         8.2     A|186:N(HIS)        
         8.2     A|90:O(PRO)         
         7.9     A|86:CA(ASP)        
         7.8     B|187:CA(PRO)       
         7.6     B|215:CA(LEU)       
         7.5     A|87:CB(PRO)        
         7.3     B|155:C(TRP)        
         6.9     A|91:C(SER)         
         6.9     A|216:O(PRO)        
         6.8     A|87:C(PRO)         
         6.8     B|185:O(THR)        
         6.8     B|186:CA(HIS)       
         6.7     B|86:CA(ASP)        
         6.6     B|243:CG1(VAL)      
         6.5     B|216:CA(PRO)       
         6.4     A|185:O(THR)        
         6.3     A|109:CA(LEU)       
         6.2     A|90:C(PRO)         
         6.2     A|85:C(ASN)         
         6.2     A|91:O(SER)         
         6.1     B|184:CG(ARG)       
         6.1     A|93:O(LEU)         
         6.1     A|86:O(ASP)         
         5.9     B|186:C(HIS)        
         5.9     B|218:O(GLU)        
         5.9     B|223:CB(MET)       
         5.8     A|187:C(PRO)        
         5.8     B|10:C(PRO)         
         5.8     B|218:N(GLU)        
         5.8     A|10:C(PRO)         
         5.7     A|216:C(PRO)        
         5.7     A|9:CA(ARG)         
         5.6     A|58:CD2(LEU)       
         5.5     A|87:CA(PRO)        
         5.5     B|90:CD(PRO)        
         5.4     B|122:N(LYS)        
         5.2     B|86:N(ASP)         
         5.2     B|187:N(PRO)        
         5.2     B|219:O(THR)        
         5.2     B|222:C(PHE)        
         5.2     A|218:C(GLU)        
         5.2     B|219:CB(THR)       
         5.2     B|104:CD1(LEU)      
         5.1     B|247:CD1(LEU)      
         5.1     A|94:CB(GLU)        
         5.1     A|10:CA(PRO)        
         5.0     A|188:N(VAL)        
         4.9     B|122:CB(LYS)       
         4.9     B|9:O(ARG)          
         4.9     B|186:O(HIS)        
         4.9     B|218:CA(GLU)       
         4.9     B|10:CA(PRO)        
         4.8     B|87:CA(PRO)        
         4.8     B|109:CA(LEU)       
         4.8     B|204:C(ILE)        
         4.7     B|9:CA(ARG)         
         4.7     A|90:CD(PRO)        
         4.7     B|86:C(ASP)         
         4.7     B|85:CA(ASN)        
         4.6     A|219:N(THR)        
         4.6     B|184:NH1(ARG)      
         4.6     A|247:CA(LEU)       
         4.6     A|84:C(VAL)         
         4.6     B|89:CA(GLU)        
         4.6     B|122:CA(LYS)       
         4.5     B|155:CA(TRP)       
         4.5     B|218:C(GLU)        
         4.5     A|204:C(ILE)        
         4.5     B|57:CG2(ILE)       
         4.4     A|220:SD(MET)       
         4.4     B|9:C(ARG)          
         4.4     B|12:CA(LEU)        
         4.3     A|11:C(PRO)         
         4.3     B|222:CA(PHE)       
         4.2     A|187:CB(PRO)       
         4.2     A|111:CA(LEU)       
         4.2     A|46:CA(TYR)        
         4.2     B|46:CA(TYR)        
         4.2     A|89:O(GLU)         
         4.2     B|18:CA(VAL)        
         4.2     B|156:CA(ASP)       
         4.2     B|186:N(HIS)        
         4.2     A|11:CA(PRO)        
         4.1     B|215:C(LEU)        
         4.1     A|215:CA(LEU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
